LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0502 4.0502 4.0502 Created orthogonal box = (0 -70.1556 0) to (28.6392 70.1556 9.92092) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.87342 6.0798 6.61395 Created 1203 atoms create_atoms CPU = 0.000422955 secs 1203 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.87342 6.0798 6.61395 Created 1203 atoms create_atoms CPU = 0.000361919 secs 1203 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 7 34 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2384 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 7 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.092 | 6.092 | 6.092 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8511.5186 0 -8511.5186 272.11239 21 0 -8526.1643 0 -8526.1643 -608.83652 Loop time of 0.29149 on 1 procs for 21 steps with 2384 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8511.51855462 -8526.15880114 -8526.16430786 Force two-norm initial, final = 12.3786 0.156976 Force max component initial, final = 2.08752 0.0132139 Final line search alpha, max atom move = 1 0.0132139 Iterations, force evaluations = 21 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27662 | 0.27662 | 0.27662 | 0.0 | 94.90 Neigh | 0.010738 | 0.010738 | 0.010738 | 0.0 | 3.68 Comm | 0.0021214 | 0.0021214 | 0.0021214 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002008 | | | 0.69 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333404 ave 333404 max 333404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333404 Ave neighs/atom = 139.851 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.092 | 6.092 | 6.092 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -8526.1643 0 -8526.1643 -608.83652 39866.271 23 0 -8526.1964 0 -8526.1964 338.40356 39816.48 Loop time of 0.0448442 on 1 procs for 2 steps with 2384 atoms 111.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8526.16430786 -8526.19501317 -8526.19643559 Force two-norm initial, final = 39.7059 0.244155 Force max component initial, final = 36.6027 0.168829 Final line search alpha, max atom move = 0.000115516 1.95024e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043509 | 0.043509 | 0.043509 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001045 | | | 2.33 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333926 ave 333926 max 333926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333926 Ave neighs/atom = 140.07 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 7 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.23 | 6.23 | 6.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8526.1964 0 -8526.1964 338.40356 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333956 ave 333956 max 333956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333956 Ave neighs/atom = 140.082 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.23 | 6.23 | 6.23 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -8526.1964 -8526.1964 28.644097 140.31113 9.9068504 338.40356 338.40356 3.0770259 1005.3498 6.783873 2.7135678 850.51535 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166978 ave 166978 max 166978 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333956 ave 333956 max 333956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333956 Ave neighs/atom = 140.082 Neighbor list builds = 0 Dangerous builds = 0 2384 -8526.19643559483 eV 2.71356781412283 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00